MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02256811

Type: Neutral
Formula: C₈H₁₀O₃S

SMILES:

S(O)(=O)(=O)CCc1ccccc1

InChI:

InChI=1/C8H10O3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.68596 kcal/mol

Physical Properties
Molecular Weight: 186.231 g/mol	logS: -1.44046	SlogP: 0.55117	Reactive groups: 0

Topological Properties
Globularity: 0.0737738	Sterimol/B1: 2.64483	Sterimol/B2: 3.26495	Sterimol/B3: 3.61749
Sterimol/B4: 3.61776	Sterimol/L: 12.3003

Surface and Volume Properties
Accessible surface: 369.948	Positive charged surface: 181.069	Negative charged surface: 188.879	Volume: 163.375
Hydrophobic surface: 247.037	Hydrophilic surface: 122.911

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02256812
NCID-ZINC01604315